diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 20f164caea..5ee3af56ca 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -312,7 +312,7 @@ } if (! $sgroup) { if (/Total/ && /energy/) { - if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /PSPW/ || /WFN1/ || /xTB/ ) { + if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /WFN1/ || /xTB/ ) { if ($debug) {print "\ndebug: $_";} @line_tokens = split(' '); $num_line_tokens = @line_tokens; @@ -335,6 +335,30 @@ } } if (! $sgroup) { + if (/Total/ && /energy/) { + if ( /PSPW/ ) { + if ($debug) {print "\ndebug: $_";} + @line_tokens = split(' '); + $num_line_tokens = @line_tokens; + if ($debug) { + print "debug:line_tokens: @line_tokens \n"; + print "debug:number : $num_line_tokens \n"; + } + for($itok = 0;$itok < ($num_line_tokens-1); $itok++){ + if (! $quiet) { + printf "%s ", @line_tokens[$itok]; + } + printf FILE_OUTPUT "%s ", @line_tokens[$itok]; + } +# *** Assumes $itok was incremented above + if (! $quiet) { + printf "%.5f\n", set_to_digits(@line_tokens[$itok],4); + } + printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],4); + } + } + } + if (! $sgroup) { if (/total/ && /energy/) { if ( /MBPT/ || /LCCD/ || /CCD/ || /LCCSD/ || /CCSD/ || /CCSDT/ || /CCSDTQ/ || /QCISD/ || /CISD/ || /CISDT/ || /CISDTQ/ ) { if ($debug) {print "\ndebug: $_";}